N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine

C20H21N5O2S — CID 150973245

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(Cc1ccncc1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1
InChIInChI=1S/C20H21N5O2S/c26-28(27,12-13-7-9-21-10-8-13)20-23-19(24-25-20)22-18-16-5-1-3-14(16)11-15-4-2-6-17(15)18/h7-11H,1-6,12H2,(H2,22,23,24,25)
InChIKeyLOOGMRNOWNYKAG-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.89
Rot. Bonds5

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine (PubChem CID 150973245) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine
PubChem CID150973245
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(Cc1ccncc1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1
InChIInChI=1S/C20H21N5O2S/c26-28(27,12-13-7-9-21-10-8-13)20-23-19(24-25-20)22-18-16-5-1-3-14(16)11-15-4-2-6-17(15)18/h7-11H,1-6,12H2,(H2,22,23,24,25)
InChIKeyLOOGMRNOWNYKAG-UHFFFAOYSA-N
XLogP2.89
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine (CID 150973245) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine is O=S(=O)(Cc1ccncc1)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is LOOGMRNOWNYKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-28(27,12-13-7-9-21-10-8-13)20-23-19(24-25-20)22-18-16-5-1-3-14(16)11-15-4-2-6-17(15)18/h7-11H,1-6,12H2,(H2,22,23,24,25).
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 395.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(pyridin-4-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 150973245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).